3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine

C36H38ClF3N2O2S — CID 142387507

IUPAC3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine
SMILESCN1CCCC(F)C1.O=CC(NSc1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H26ClF2NO2S.C6H12FN/c31-25-13-7-21(8-14-25)20-5-11-24(12-6-20)30(32,33)29(19-35)34-37-28-16-10-22-17-27(15-9-23(22)18-28)36-26-3-1-2-4-26;1-8-4-2-3-6(7)5-8/h5-19,26,29,34H,1-4H2;6H,2-5H2,1H3
InChIKeyUPXPQBMUAJQQEK-UHFFFAOYSA-N
MW655.23 g/mol
LogP9.49
Rot. Bonds9

About 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine

3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine (PubChem CID 142387507) has the molecular formula C36H38ClF3N2O2S and a molecular weight of 655.23 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine
PubChem CID142387507
Molecular FormulaC36H38ClF3N2O2S
Molecular Weight655.23 g/mol
Exact Mass654.23
IUPAC Name3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine
SMILESCN1CCCC(F)C1.O=CC(NSc1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H26ClF2NO2S.C6H12FN/c31-25-13-7-21(8-14-25)20-5-11-24(12-6-20)30(32,33)29(19-35)34-37-28-16-10-22-17-27(15-9-23(22)18-28)36-26-3-1-2-4-26;1-8-4-2-3-6(7)5-8/h5-19,26,29,34H,1-4H2;6H,2-5H2,1H3
InChIKeyUPXPQBMUAJQQEK-UHFFFAOYSA-N
XLogP9.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.23
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine
CID 142387694
3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one
CID 142387623
tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
CID 142387493
2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine
CID 142387513
3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal
CID 142387496
1-[(2R)-3-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 153445437
N-[(2R)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196149
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146196154
[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
CID 146196456
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide
CID 135175550
1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 153445404
N-[3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155187

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine?
The IUPAC name of 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine (CID 142387507) is 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine.
What is the SMILES notation for 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine?
The canonical SMILES for 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine is CN1CCCC(F)C1.O=CC(NSc1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine?
The InChIKey is UPXPQBMUAJQQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2NO2S.C6H12FN/c31-25-13-7-21(8-14-25)20-5-11-24(12-6-20)30(32,33)29(19-35)34-37-28-16-10-22-17-27(15-9-23(22)18-28)36-26-3-1-2-4-26;1-8-4-2-3-6(7)5-8/h5-19,26,29,34H,1-4H2;6H,2-5H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine?
3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine has a molecular weight of 655.23 g/mol, XLogP of 9.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine is sourced from PubChem (CID 142387507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).